Aug 182014

The Chemistry Between Them, a new play by Adam Ganz will be first broadcast on Radio 4 on Wednesday 20th August at 14:15. The play examines the life-long friendship between Nobel Prize winning crystallographer Professor Dorothy Hodgkin and her former student (and Chem. Cryst. alumna) Margaret Thatcher. Despite their extremely different political viewpoints, the pair corresponded regularly. The events in the play are set during a visit by Dorothy to Chequers in 1983 during which she is pushing the case for nuclear disarmament.

Guardian Article: Margaret Thatcher’s Surprising Relationship with Dorothy Hodgkin

Radio 4 website: The Chemistry Between Them


Thatcher, c. 1938 (CC-BY4.0)

dorothy hodgkin


Aug 172014

v1460The CRYSTALS v1461 installer is now available.

There are still some usability issues in this release. v1462 is expected soon (October 1st).

This is a bugfix release. It fixes the following problems in v1460: a crash on loading large datasets; line-ending issues with the new built-in editor; freeze in Cameron; display issues with atom labels in CRYSTALS.

Version 1460 and this release are built with a new compiler and libraries – therefore please report any installation or usage problems.

See v1460 release for changes.

Aug 172014

flagThe triennial congress of the International Union of Crystallography was held in Montreal over 8 days in August 2014.

Contributions to the meeting from Chem. Cryst. staff and students included:

Richard I. Cooper and James A. Arnold:
Displacement Parameter Restraints for Dealing with Limited Data

Karim J. Sutton, Pascal Parois and Richard I Cooper:
Big Methods for Small Molecules

Jerome G. P. Wicker and Richard I. Cooper
Predicting crystallisation propensity of small molecules

Pascal Parois and Richard I. Cooper
Effective data collection and refinement of perturbed structures

Richard Cooper and Lukas Palatinus co-chaired a session on “New Techniques for Structure Solution and Refinement”

Material from Oxford Chemistry’s Crystals at the Garden exhibition held earlier this year was displayed as part of a public International Year of Crystallography exhibition which ran alongside the main meeting.

A screening of Georgina Ferry’s play “Hidden Glory: Dorothy Hodgkin in her own words” was organized during the meeting, supported by Oxford Chemistry, Somerville College, and the British Crystallographic Association. It was well attended by meeting delegates including some of Dorothy’s former students.

Aug 042014

This version has been superseded by v1461.

v1460The CRYSTALS v1460 installer is now available.

This release is built with a new compiler and libraries – therefore please report any installation or usage problems should they occur.

Pascal has significantly improved speed and precision of least squares refinement.
Improvements to Hooft / Parsons parameter calculations.
Options to standardise position in cell close to 1/2 1/2 1/2
Ability to restrain just NH,OH or all-H atoms (as recommended by CheckCIF).
Fix ‘Open Crystals Here’ context menu link on Windows 7 & 8: right-click on a folder, or on the background of the current folder.
Histogram of systematic absence values added to analyses window
Many small fixes to diffractometer import software
Scripts by Markus Neuburger to automatically refine occupancies of disordered parts.
Improved support for importing SHELX res files
Cell esd calculation in CIF fixed to agree with Platon method.
Added internal editor for editing constraints, restraints, etc.
Fix generation of space group operators from non-standard monoclinic groups F2/d, B2/d, B21/d and related symbols.
Many other bug fixes and tweaks.